1,2,2,3,7,8-hexamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

C14H21F3O3S — CID 59611874

IUPAC1,2,2,3,7,8-hexamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2(C)CC3(C(F)(F)F)C1(C)C(C)(OS3(=O)=O)C2(C)C
InChIInChI=1S/C14H21F3O3S/c1-8-10(4)7-13(14(15,16)17)11(8,5)12(6,9(10,2)3)20-21(13,18)19/h8H,7H2,1-6H3
InChIKeyFSLOHDVTVKIKNN-UHFFFAOYSA-N
MW326.38 g/mol
LogP3.50
Rot. Bonds

About 1,2,2,3,7,8-hexamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide

1,2,2,3,7,8-hexamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (PubChem CID 59611874) has the molecular formula C14H21F3O3S and a molecular weight of 326.38 g/mol. Its IUPAC name is 1,2,2,3,7,8-hexamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.

Molecular Properties

Compound Name1,2,2,3,7,8-hexamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
PubChem CID59611874
Molecular FormulaC14H21F3O3S
Molecular Weight326.38 g/mol
Exact Mass326.12
IUPAC Name1,2,2,3,7,8-hexamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide
SMILESCC1C2(C)CC3(C(F)(F)F)C1(C)C(C)(OS3(=O)=O)C2(C)C
InChIInChI=1S/C14H21F3O3S/c1-8-10(4)7-13(14(15,16)17)11(8,5)12(6,9(10,2)3)20-21(13,18)19/h8H,7H2,1-6H3
InChIKeyFSLOHDVTVKIKNN-UHFFFAOYSA-N
XLogP3.50
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1,2,2,3,7,8-hexamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The IUPAC name of 1,2,2,3,7,8-hexamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide (CID 59611874) is 1,2,2,3,7,8-hexamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide.
What is the SMILES notation for 1,2,2,3,7,8-hexamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The canonical SMILES for 1,2,2,3,7,8-hexamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is CC1C2(C)CC3(C(F)(F)F)C1(C)C(C)(OS3(=O)=O)C2(C)C.
What is the InChIKey of 1,2,2,3,7,8-hexamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
The InChIKey is FSLOHDVTVKIKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21F3O3S/c1-8-10(4)7-13(14(15,16)17)11(8,5)12(6,9(10,2)3)20-21(13,18)19/h8H,7H2,1-6H3.
What are the key properties of 1,2,2,3,7,8-hexamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide?
1,2,2,3,7,8-hexamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide has a molecular weight of 326.38 g/mol, XLogP of 3.50, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,2,3,7,8-hexamethyl-6-(trifluoromethyl)-4-oxa-5λ6-thiatricyclo[4.2.1.03,7]nonane 5,5-dioxide is sourced from PubChem (CID 59611874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).